CAS号:1226781-82-3-2-(Methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid tert-butyl ester - tert-butyl 2-(Methylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate-科华智慧

1. 主信息

英文名:	tert-butyl 2-(Methylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate
中文名:	2-(Methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid tert-butyl ester
CAS编号:	1226781-82-3
化学分子式：	C₁₁H₁₇N₃O₄S
化学分子量：	287.34 g/mol
SMILES：	CC(C)(C)OC(=O)N1CC2=CN(N=C2C1)S(=O)(=O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	100mg	98%	128	-20℃	现货	-
科华智慧	1g	98%	496	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 36 37 0 0 0 0 0 0 0999 V2000 -4.7175 0.1563 0.0811 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 0.5950 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -1.6923 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 -1.1545 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 0.9752 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -0.3803 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 0.0018 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -1.1893 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.9703 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 0.5852 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.5250 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.7967 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.1027 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 0.4828 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -0.5849 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -0.2459 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 1.8981 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -0.2948 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 1.0966 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 1.5314 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 1.4867 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -2.1458 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -2.1008 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 2.1155 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 -0.0978 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 0.1346 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -1.3289 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 1.8956 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 2.4733 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 2.4396 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -0.1671 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -1.3740 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 0.0631 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 1.1799 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 2.0887 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 0.5594 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

tert-butyl 2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

4.2 InChl

InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-5-8-6-14(19(4,16)17)12-9(8)7-13/h6H,5,7H2,1-4H3

4.3 InChlKey

SNEHALFDVXIDSZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)(C)OC(=O)N1CC2=CN(N=C2C1)S(=O)(=O)C

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型